#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200295
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o508
_journal_page_last  o510
_publ_section_title
;
Dodecane-1,12-dithiol
;
loop_
_publ_author_name
  'Naotake Nakamura'
  'Kenjiro Uno'
  'Yoshihiro Ogawa'
_chemical_formula_moiety  'C12 H26 S2'
_chemical_formula_sum  'C12 H26 S2'
_chemical_formula_iupac  'C12 H26 S2'
_chemical_formula_weight  234.46
_chemical_melting_point  304.4
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  4.2210(10)
_cell_length_b  5.4300(10)
_cell_length_c  15.615(2)
_cell_angle_alpha  85.650(10)
_cell_angle_beta  86.68(2)
_cell_angle_gamma  83.510(10)
_cell_volume  354.10(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.099
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .84790(10)
  .21309(9)  .57724(3)  .0798(2) Uani d . 1.00 . . S
  C1  .6724(4)  .4926(3)  .62472(9)  .0636(5) Uani d . 1.00 . . C
  C2  .5533(4)  .4564(3)  .71735(9)  .0565(4) Uani d . 1.00 . . C
  C3  .4262(4)  .6976(3)  .75586(9)  .0564(4) Uani d . 1.00 . . C
  C4  .3053(4)  .6672(3)  .84879(9)  .0557(4) Uani d . 1.00 . . C
  C5  .1820(4)  .9076(3)  .88779(9)  .0553(4) Uani d . 1.00 . . C
  C6  .0612(4)  .8794(3)  .98058(9)  .0553(4) Uani d . 1.00 . . C
  H1a  .8289  .6060  .6217  .0764 Uiso calc . 1.00 . . H
  H1b  .4970  .5616  .5919  .0764 Uiso calc . 1.00 . . H
  H1s  .642(6)  .112(5)  .578(2)  .0958 Uiso d T 1.00 . . H
  H2a  .3870  .3514  .7203  .0678 Uiso calc . 1.00 . . H
  H2b  .7248  .3790  .7500  .0678 Uiso calc . 1.00 . . H
  H3a  .5931  .8022  .7525  .0677 Uiso calc . 1.00 . . H
  H3b  .2552  .7744  .7229  .0677 Uiso calc . 1.00 . . H
  H4a  .1367  .5643  .8520  .0668 Uiso calc . 1.00 . . H
  H4b  .4757  .5885  .8816  .0668 Uiso calc . 1.00 . . H
  H5a  .3507 1.0104  .8844  .0663 Uiso calc . 1.00 . . H
  H5b  .0116  .9860  .8549  .0663 Uiso calc . 1.00 . . H
  H6a  -.1070  .7760  .9854  .0663 Uiso calc . 1.00 . . H
  H6b  .2303  .8063 1.0149  .0663 Uiso calc . 1.00 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .1056(5)  .0694(4)  .0623(4)  .0030(3)  .0156(3)  -.0236(2)
  C1  .0860(10)
  .0569(8)  .0455(8)  -.0015(7)  .0102(7)  -.0082(6)
  C2  .0736(10)  .0523(8)  .0427(8)  -.0022(7)  .0049(6)  -.0098(6)
  C3  .0705(9)  .0540(8)  .0432(7)  -.0016(6)  .0052(6)  -.0081(6)
  C4  .0716(10)  .0517(8)  .0426(8)  -.0017(7)  .0043(6)  -.0091(6)
  C5  .0701(9)  .0518(8)  .0426(7)  -.0018(6)  .0049(6)  -.0081(6)
  C6  .0697(9)  .0525(8)  .0426(8)  -.0026(7)  .0048(6)  -.0087(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1 . . 1.804(2) no
  C1 C2 . . 1.509(2) no
  C2 C3 . . 1.513(2) no
  C3 C4 . . 1.513(2) no
  C4 C5 . . 1.508(2) no
  C5 C6 . . 1.510(2) no
  C6 C6 . 2_577 1.511(3) no
  S1 H1s . . 1.08(3) no
  C1 H1a . .  .95 no
  C1 H1b . .  .95 no
  C2 H2a . .  .95 no
  C2 H2b . .  .95 no
  C3 H3a . .  .95 no
  C3 H3b . .  .95 no
  C4 H4a . .  .95 no
  C4 H4b . .  .95 no
  C5 H5a . .  .95 no
  C5 H5b . .  .95 no
  C6 H6a . .  .95 no
  C6 H6b . .  .95 no
_cod_database_code 2200295